CID 453255

132686-76-1

Structural Information

Molecular Formula

C₁₆H₁₇N₃O

SMILES

CCCN1C2=CC=CC=C2N(C(=O)C3=C1N=CC=C3)C

InChI

InChI=1S/C16H17N3O/c1-3-11-19-14-9-5-4-8-13(14)18(2)16(20)12-7-6-10-17-15(12)19/h4-10H,3,11H2,1-2H3

InChIKey

OXERMLHLBWPCON-UHFFFAOYSA-N

Compound name

6-methyl-11-propylpyrido[3,2-c][1,5]benzodiazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 267.13718 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.144456	161.8
[M+Na]+	290.126398	171.2
[M-H]-	266.129904	164.9
[M+NH4]+	285.171003	176.2
[M+K]+	306.100338	169.8
[M+H-H2O]+	250.134440	153.0
[M+HCOO]-	312.135381	178.3
[M+CH3COO]-	326.151031	172.7
[M+Na-2H]-	288.111846	168.2
[M]+	267.13663142	161.0
[M]-	267.13772858	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe